N-[(5S)-6-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-5-[[5-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-ylamino]-5-oxopentanoyl]amino]-6-oxohexyl]-N'-[2-[2-[2-[2-[2-[2-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide;but-1-ene;methylsulfanylmethane

C61H117N13O15S — CID 172960052

About N-[(5S)-6-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-5-[[5-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-ylamino]-5-oxopentanoyl]amino]-6-oxohexyl]-N'-[2-[2-[2-[2-[2-[2-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide;but-1-ene;methylsulfanylmethane

N-[(5S)-6-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-5-[[5-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-ylamino]-5-oxopentanoyl]amino]-6-oxohexyl]-N'-[2-[2-[2-[2-[2-[2-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide;but-1-ene;methylsulfanylmethane (PubChem CID 172960052) has the molecular formula C61H117N13O15S and a molecular weight of 1304.75 g/mol. Its IUPAC name is N-[(5S)-6-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-5-[[5-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-ylamino]-5-oxopentanoyl]amino]-6-oxohexyl]-N'-[2-[2-[2-[2-[2-[2-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide;but-1-ene;methylsulfanylmethane.

Molecular Properties

• Compound Name: N-[(5S)-6-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-5-[[5-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-ylamino]-5-oxopentanoyl]amino]-6-oxohexyl]-N'-[2-[2-[2-[2-[2-[2-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide;but-1-ene;methylsulfanylmethane
• PubChem CID: 172960052
• Molecular Formula: C61H117N13O15S
• Molecular Weight: 1304.75 g/mol
• Exact Mass: 1303.85
• IUPAC Name: N-[(5S)-6-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-5-[[5-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-ylamino]-5-oxopentanoyl]amino]-6-oxohexyl]-N'-[2-[2-[2-[2-[2-[2-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide;but-1-ene;methylsulfanylmethane
• SMILES: C/C(=N\O)C(C)(C)NCC(CNC(C)(C)/C(C)=N/O)NC(=O)CCCC(=O)N[C@@H](CCCCNC(=O)CCCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCCC[C@H](C)C(N)=O)C(=O)NCCCC[C@H](C)C(N)=O.C=CCC.CSC
• InChI: InChI=1S/C55H103N13O15.C4H8.C2H6S/c1-39(51(56)75)17-9-12-25-59-49(73)37-82-33-32-81-30-28-61-50(74)38-83-34-31-80-29-27-60-46(70)21-15-20-45(69)58-24-14-11-19-44(53(77)62-26-13-10-18-40(2)52(57)76)66-48(72)23-16-22-47(71)65-43(35-63-54(5,6)41(3)67-78)36-64-55(7,8)42(4)68-79;1-3-4-2;1-3-2/h39-40,43-44,63-64,78-79H,9-38H2,1-8H3,(H2,56,75)(H2,57,76)(H,58,69)(H,59,73)(H,60,70)(H,61,74)(H,62,77)(H,65,71)(H,66,72);3H,1,4H2,2H3;1-2H3/b67-41+,68-42+;;/t39-,40-,44-;;/m0../s1
• InChIKey: XCWMLROXHSWMMS-QQGVZBGYSA-N
• XLogP: 2.70
• TPSA: 416.04 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 20
• Rotatable Bonds: 53
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1304.75
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(5S)-6-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-5-[[5-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-ylamino]-5-oxopentanoyl]amino]-6-oxohexyl]-N'-[2-[2-[2-[2-[2-[2-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide;but-1-ene;methylsulfanylmethane?

The IUPAC name of N-[(5S)-6-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-5-[[5-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-ylamino]-5-oxopentanoyl]amino]-6-oxohexyl]-N'-[2-[2-[2-[2-[2-[2-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide;but-1-ene;methylsulfanylmethane (CID 172960052) is N-[(5S)-6-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-5-[[5-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-ylamino]-5-oxopentanoyl]amino]-6-oxohexyl]-N'-[2-[2-[2-[2-[2-[2-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide;but-1-ene;methylsulfanylmethane.

What is the SMILES notation for N-[(5S)-6-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-5-[[5-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-ylamino]-5-oxopentanoyl]amino]-6-oxohexyl]-N'-[2-[2-[2-[2-[2-[2-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide;but-1-ene;methylsulfanylmethane?

The canonical SMILES for N-[(5S)-6-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-5-[[5-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-ylamino]-5-oxopentanoyl]amino]-6-oxohexyl]-N'-[2-[2-[2-[2-[2-[2-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide;but-1-ene;methylsulfanylmethane is C/C(=N\O)C(C)(C)NCC(CNC(C)(C)/C(C)=N/O)NC(=O)CCCC(=O)N[C@@H](CCCCNC(=O)CCCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCCC[C@H](C)C(N)=O)C(=O)NCCCC[C@H](C)C(N)=O.C=CCC.CSC.

What is the InChIKey of N-[(5S)-6-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-5-[[5-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-ylamino]-5-oxopentanoyl]amino]-6-oxohexyl]-N'-[2-[2-[2-[2-[2-[2-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide;but-1-ene;methylsulfanylmethane?

The InChIKey is XCWMLROXHSWMMS-QQGVZBGYSA-N. The full InChI is InChI=1S/C55H103N13O15.C4H8.C2H6S/c1-39(51(56)75)17-9-12-25-59-49(73)37-82-33-32-81-30-28-61-50(74)38-83-34-31-80-29-27-60-46(70)21-15-20-45(69)58-24-14-11-19-44(53(77)62-26-13-10-18-40(2)52(57)76)66-48(72)23-16-22-47(71)65-43(35-63-54(5,6)41(3)67-78)36-64-55(7,8)42(4)68-79;1-3-4-2;1-3-2/h39-40,43-44,63-64,78-79H,9-38H2,1-8H3,(H2,56,75)(H2,57,76)(H,58,69)(H,59,73)(H,60,70)(H,61,74)(H,62,77)(H,65,71)(H,66,72);3H,1,4H2,2H3;1-2H3/b67-41+,68-42+;;/t39-,40-,44-;;/m0../s1.

What are the key properties of N-[(5S)-6-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-5-[[5-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-ylamino]-5-oxopentanoyl]amino]-6-oxohexyl]-N'-[2-[2-[2-[2-[2-[2-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide;but-1-ene;methylsulfanylmethane?

N-[(5S)-6-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-5-[[5-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-ylamino]-5-oxopentanoyl]amino]-6-oxohexyl]-N'-[2-[2-[2-[2-[2-[2-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide;but-1-ene;methylsulfanylmethane has a molecular weight of 1304.75 g/mol, XLogP of 2.70, 53 rotatable bonds, 13 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5S)-6-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-5-[[5-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-ylamino]-5-oxopentanoyl]amino]-6-oxohexyl]-N'-[2-[2-[2-[2-[2-[2-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide;but-1-ene;methylsulfanylmethane is sourced from PubChem (CID 172960052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).